2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane

C13H17ClN2O — CID 172624442

IUPAC2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane
SMILESCC(c1ccc(Cl)nc1)N1CC2(CCOC2)C1
InChIInChI=1S/C13H17ClN2O/c1-10(11-2-3-12(14)15-6-11)16-7-13(8-16)4-5-17-9-13/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyBJLMQXSIDGJFKA-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.52
Rot. Bonds2

About 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane

2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane (PubChem CID 172624442) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane
PubChem CID172624442
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane
SMILESCC(c1ccc(Cl)nc1)N1CC2(CCOC2)C1
InChIInChI=1S/C13H17ClN2O/c1-10(11-2-3-12(14)15-6-11)16-7-13(8-16)4-5-17-9-13/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyBJLMQXSIDGJFKA-UHFFFAOYSA-N
XLogP2.52
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane (CID 172624442) is 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane is CC(c1ccc(Cl)nc1)N1CC2(CCOC2)C1.
What is the InChIKey of 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane?
The InChIKey is BJLMQXSIDGJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10(11-2-3-12(14)15-6-11)16-7-13(8-16)4-5-17-9-13/h2-3,6,10H,4-5,7-9H2,1H3.
What are the key properties of 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane?
2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 252.74 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-3-pyridinyl)ethyl]-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 172624442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).